title: Computational enzymology.
abstract: Numerical simulations of enzyme reaction mechanisms are beginning to provide quantitative as well as qualitative insights. Methods based on hybrid quantum mechanical/molecular mechanical technique permit the natural inclusion of protein solvation effects. Coupled with modern experimental techniques, the numerical simulations are providing details at the atomic level about how enzyme structure influences its function.
authors.affiliation: Center for Mechanistic Biology and Biotechnology, Argonne National Laboratory, IL 60439, USA.
authors.forename: M A
authors.initials: MA
authors.lastname: Cunningham
authors.forename: P A
authors.initials: PA
authors.lastname: Bash
mesh_terms: D003198:Computer Simulation; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism*; D009716:Numerical Analysis, Computer-Assisted
chemical_list: D004798:Enzymes